Molecular dynamics simulations of the characteristics of Mo/Ti interfaces

•New analytical interatomic potentials for the interactions between Mo and Ti are developed.•The asymmetrical diffusion phenomenon exists in Mo-Ti interface.•With the increase of temperature, the number of diffusing Mo atoms and the thickness of the interfacial region increase.•Mo-Ti interface diffusion is obviously anisotropic for different crystal orientations in the interface.

The study of the diffusion bonding of Mo-Ti interface is of very importance to joint the composite structures. In the present work, new analytical interatomic potentials for Mo, Ti and Mo-Ti alloy have been developed. Based on those potentials, the diffusion bonding of Mo-Ti interface has been investigated, in which the temperature effect and orientation dependence are studied detailedly by using molecular dynamics (MD) simulations. The results indicated that the asymmetrical diffusion phenomenon exists in Mo-Ti interface, and temperature plays a crucial role during the diffusion. Three interfacial orientations of the Mo substrates have been discussed, and the interfaces are characterized by the fine-scale profiles and concentration distribution along the Z axis. It is found that the interface diffusion is obviously anisotropic, and (1 1 1) plane is more beneficial to atomic diffusion than the (1 0 0) and (1 1 0) planes.

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